Theoretical Studies of Environmental and Biochemical Relevance

环境和生化相关性的理论研究

• 批准号: RGPIN-2017-06600
• 负责人: MoraDiez, Nelaine
• 金额: $ 1.6万
• 依托单位: Thompson Rivers University
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2019
• 资助国家: 加拿大
• 起止时间: 2019-01-01 至 2020-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=678908
• 关键词: Theoretical; Studies; Environmental; Biochemical; Relevance

This research proposal involves two streams in computational physical organic chemistry related to the thermodynamic and kinetic study of chemical systems. ******(1) Thermodynamic studies, essential to properly understand a variety of systems of environmental and biochemical importance, are divided into two thematic areas: Deuterium isotope effects on acid dissociation and metal hydrolysis, in response to a need identified by CANDU operators to help extend the lifetimes of Canada's aging but essential nuclear reactors, and to help design the next generation of CANDU reactors, and; calculating equilibrium constants of persistent organic pollutants (POPs) in order to properly model their environmental distribution and transport between different media, with special attention to poly- and perfluorinated alkyl substances (PFASs) which represent a significant human health risk. In response to a clear need to develop accurate methods to estimate the physico-chemical properties of PFSAs for which little experimental data are available, our work will help create more reliable long-term environmental-fate predictions.******(2) Kinetic studies, which take advantage of our previous work in this area, will be performed on systems of environmental and biochemical relevance, also divided into two thematic areas: The first involves oxidation and reduction processes to degrade POPs, leading to a better understanding of the mechanisms of advanced oxidation processes able to attack and degrade organic compounds in solution, in order to better control the rate of the sequence of reactions, the final products formation, and their yield, and which will help to identify possible bio-remediation solutions, and; biochemical kinetic studies, focusing on the potential of various antioxidant species important for the repair of oxidative damage to proteins, a major target of biological oxidants.******Our theoretical research is facilitated by the fact that the availability of powerful computers and the development of new theoretical methods and algorithms have made computational chemistry a complementary tool to experiment in chemical research.*****

这项研究涉及计算物理有机化学中与化学体系的热力学和动力学研究有关的两个流派。*(1)热力学研究对于正确理解各种具有环境和生物化学重要性的系统至关重要，分为两个主题领域：氢同位素对酸解和金属水解的影响，以满足CANDU操作员确定的帮助延长加拿大老化但基本的核反应堆寿命的需求，并帮助设计下一代CANDU反应堆；计算持久性有机污染物(POPs)的平衡常数，以便适当地模拟其在不同介质之间的环境分配和传输，并特别关注对人体健康构成重大风险的多氟和全氟烷基物质(PFAS)。我们的工作显然需要开发精确的方法来估计全氟辛烷磺酸的物理化学性质，但实验数据很少。我们的工作将有助于建立更可靠的长期环境命运预测。(2)动力学研究将利用我们在这一领域的先前工作，对与环境和生化相关的系统进行动力学研究，也分为两个主题领域：第一个领域涉及降解持久性有机污染物的氧化和还原过程，使人们更好地了解高级氧化过程能够攻击和降解溶液中的有机化合物的机理，以便更好地控制反应顺序的速度。最终产物的形成及其产量，这将有助于确定可能的生物修复解决方案；生化动力学研究，侧重于各种抗氧化剂对修复蛋白质氧化损伤的潜力，蛋白质是生物氧化剂的主要目标。强大的计算机的可用性和新的理论方法和算法的发展使计算化学成为化学研究中实验的补充工具，这一事实促进了我们的理论研究。